Chemical Components in the PDB

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UL2 : Summary

Code

UL2

One-letter code

X

Molecule name

N-((1S,2R)-1-hydroxy-1-(o-tolyl)pentan-2-yl)-2-oxo-2,3-dihydrobenzo[d]oxazole-5-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 ~{N}-[(1~{S},2~{R})-1-(2-methylphenyl)-1-oxidanyl-pentan-2-yl]-2-oxidanylidene-3~{H}-1,3-benzoxazole-5-carboxamide

Formula

C20 H22 N2 O4

Formal charge

0

Molecular weight

354.4 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCC[CH](NC(=O)c1ccc2OC(=O)Nc2c1)[CH](O)c3ccccc3C
SMILES OpenEye OEToolkits 2.0.7 CCCC(C(c1ccccc1C)O)NC(=O)c2ccc3c(c2)NC(=O)O3
Canonical SMILES CACTVS 3.385 CCC[C@@H](NC(=O)c1ccc2OC(=O)Nc2c1)[C@@H](O)c3ccccc3C
Canonical SMILES OpenEye OEToolkits 2.0.7 CCC[C@H]([C@H](c1ccccc1C)O)NC(=O)c2ccc3c(c2)NC(=O)O3

IUPAC InChI

InChI=1S/C20H22N2O4/c1-3-6-15(18(23)14-8-5-4-7-12(14)2)21-19(24)13-9-10-17-16(11-13)22-20(25)26-17/h4-5,7-11,15,18,23H,3,6H2,1-2H3,(H,21,24)(H,22,25)/t15-,18+/m1/s1

IUPAC InChI key

SNFRXTGIONJORR-QAPCUYQASA-N
UL2

wwPDB Information

Atom count

48 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-03-01

Last modified at

2021-04-02

Status

Released

Obsoleted

Not Assigned